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screening efforts. As such, theoretical methods should continue to be advanced; to this end, provision of state-of-the-art hardware and software is essential. • State-of-the-art characterization. This area, in particular electron microscopy and spec- troscopic methods, has developed and should continue to develop rapidly until we have high resolution at all levels. Atomic resolution of the surface during in-operando conditions is of particular importance. Furthermore, because the catalyst will dynamically change in the presence of the feed, in-situ reactor design should continue to improve such that spatial and chemical resolution is maintained at relevant conditions, [25]. We need to be able to examine the catalyst in detail from the atomic to micro to pellet (e.g. 5 mm cylinders) to reactor tube level. For this purpose, combined facilities and correlative techniques are urgently needed. The required concerted approach of catalyst synthesis, theoretical modeling and operando experimentation and characterization is schematically represented in Figure 3.5. 3.3.2 Developing new chemistries While there are ways now of converting CO2 to simple molecules (such as methanol and CH4), we also need to advance to more complex molecules and to C-C coupling reactions. De- velopments are needed in routes to, for instance, formic acid (see Section 6). Considerable devel- opments of the catalysts in these fields will be required to make them feasible on the industrial scale, which will likely require detailed mecha- nistic understanding. Figure 3.4: Theoretical molecular modeling and calculation of energy pathways for C-C coupling on an advanced model surface. Reproduced with permission from [24]. 3.3.3 Engineering new reaction and reactor concepts New reaction and reactor concepts are needed to face the challenges in thermal CO2 reduction, such as chemical looping reactors and coupled reaction networks (e.g. coupling methanol synthesis with acid sites to yield dimethyl ether or MTO in a one pot synthesis). 3.3.4 Developing plant design 34PDF Image | sustainable production of fuels and chemicals
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